1-[4-[2-(6-chloro-1H-indazol-4-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one

C17H20ClF2N3O2 — CID 134373525

IUPAC1-[4-[2-(6-chloro-1H-indazol-4-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3[nH]ncc23)CC1
InChIInChI=1S/C17H20ClF2N3O2/c1-2-15(24)23-5-3-10(4-6-23)17(19,20)16(25)12-7-11(18)8-14-13(12)9-21-22-14/h7-10,16,25H,2-6H2,1H3,(H,21,22)
InChIKeyXBSJTOPXARBDMK-UHFFFAOYSA-N
MW371.82 g/mol
LogP3.53
Rot. Bonds4

About 1-[4-[2-(6-chloro-1H-indazol-4-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one

1-[4-[2-(6-chloro-1H-indazol-4-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one (PubChem CID 134373525) has the molecular formula C17H20ClF2N3O2 and a molecular weight of 371.82 g/mol. Its IUPAC name is 1-[4-[2-(6-chloro-1H-indazol-4-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(6-chloro-1H-indazol-4-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one
PubChem CID134373525
Molecular FormulaC17H20ClF2N3O2
Molecular Weight371.82 g/mol
Exact Mass371.12
IUPAC Name1-[4-[2-(6-chloro-1H-indazol-4-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3[nH]ncc23)CC1
InChIInChI=1S/C17H20ClF2N3O2/c1-2-15(24)23-5-3-10(4-6-23)17(19,20)16(25)12-7-11(18)8-14-13(12)9-21-22-14/h7-10,16,25H,2-6H2,1H3,(H,21,22)
InChIKeyXBSJTOPXARBDMK-UHFFFAOYSA-N
XLogP3.53
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(6-chloro-1H-indazol-4-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[2-(6-chloro-1H-indazol-4-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one (CID 134373525) is 1-[4-[2-(6-chloro-1H-indazol-4-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[2-(6-chloro-1H-indazol-4-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[2-(6-chloro-1H-indazol-4-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3[nH]ncc23)CC1.
What is the InChIKey of 1-[4-[2-(6-chloro-1H-indazol-4-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one?
The InChIKey is XBSJTOPXARBDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF2N3O2/c1-2-15(24)23-5-3-10(4-6-23)17(19,20)16(25)12-7-11(18)8-14-13(12)9-21-22-14/h7-10,16,25H,2-6H2,1H3,(H,21,22).
What are the key properties of 1-[4-[2-(6-chloro-1H-indazol-4-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one?
1-[4-[2-(6-chloro-1H-indazol-4-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one has a molecular weight of 371.82 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(6-chloro-1H-indazol-4-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 134373525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).